Cas no 64277-85-6 (Benzoic acid, 3-(1-methylethyl)-, methyl ester)
64277-85-6 structure
Product Name:Benzoic acid, 3-(1-methylethyl)-, methyl ester
CAS No:64277-85-6
MF:C11H14O2
MW:178.227663516998
CID:424306
PubChem ID:12274248
Update Time:2025-04-19
Benzoic acid, 3-(1-methylethyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-(1-methylethyl)-, methyl ester
- methyl 3-propan-2-ylbenzoate
- DTXSID10483587
- 64277-85-6
- SCHEMBL84441
- Methyl 3-isopropylbenzoate
-
- Inchi： 1S/C11H14O2/c1-8(2)9-5-4-6-10(7-9)11(12)13-3/h4-8H,1-3H3
- InChI Key： FDXFTILZIXUGKL-UHFFFAOYSA-N
- SMILES： O(C)C(C1=CC=CC(=C1)C(C)C)=O
Computed Properties
- Exact Mass: 178.09942
- Monoisotopic Mass: 178.099379685g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 175
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Benzoic acid, 3-(1-methylethyl)-, methyl ester Related Literature
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
64277-85-6 (Benzoic acid, 3-(1-methylethyl)-, methyl ester) Related Products
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- 7364-20-7(Methyl 4-Ethylbenzoate)
- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
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